First-principles Study Of Pt Doped Rutile TiO₂ And Doping CdTe

In this paper, we first introduced computer simulation and its several primary calculation methods. Then simulation software of our laboratory——MS(Materiales Studio), its instruction and modules used in it (Castep and Dmol3) were introduced. Following, we described solid energy band theory which is one of the most successful and important theory in condensed physics, and materials computation methods with first-principle. Furthermore, we investigated Pt doped rutile TiO2 and doping CdTe with these methods.This work investigated the geometry structure and electronic properties of rutile phase TiO2 crystal and Pt-doped TiO2 (PtxTi1-xO2) by using first-principle pseudopotential calculations based on density function theory (DFT), where the doping concentration x is 0, 0.125, 0.25 and 0.375, respectively. The calculation of geometry structure, band structure, density of states, Mulliken population analysis and difference charge density was carried out, and Pt-doping effects on electronic and structural properties of TiO2 crystal were detailedly analysed. Red Shift electrophoresis happened, the theory data were offered for the research of doped changing parameter in TiO2.The structural and electronic properties of pure CdTe crystal and cation-doped CdTe (MxCd1-xTe: M=Hg and Mg) in the sphalerite form, have been calculated by first-principle ultra-soft pseudo-potential approach of the plane wave based upon DFT. The parameters and properties of the system were given, including the calculation of energy band structure, density of states, difference charge density and absorption spectra. The calculation shows that doping of the sphalerite CdTe with Hg exhibits red shift phenomenon. However, when CdTe is doped with Mg, the band gap becomes broad.